(3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

C55H91N9O10 — CID 11309209

About (3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

(3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone (PubChem CID 11309209) has the molecular formula C55H91N9O10 and a molecular weight of 1038.39 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone.

Molecular Properties

• Compound Name: (3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• PubChem CID: 11309209
• Molecular Formula: C55H91N9O10
• Molecular Weight: 1038.39 g/mol
• Exact Mass: 1037.69
• IUPAC Name: (3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• SMILES: CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N1C
• InChI: InChI=1S/C55H91N9O10/c1-20-35(7)46-54(72)58(13)37(9)48(66)56(11)32-45(65)59(14)43(30-34(5)6)53(71)64-28-22-23-41(64)50(68)60(15)44(31-39-24-26-40(74-19)27-25-39)51(69)57(12)38(10)49(67)62(17)47(36(8)21-2)55(73)61(16)42(29-33(3)4)52(70)63(46)18/h24-27,33-38,41-44,46-47H,20-23,28-32H2,1-19H3/t35-,36-,37-,38-,41-,42-,43-,44-,46-,47-/m0/s1
• InChIKey: FIBIJXXGAKOMKI-YWLXSWNYSA-N
• XLogP: 3.71
• TPSA: 192.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1038.39
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The IUPAC name of (3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone (CID 11309209) is (3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone.

What is the SMILES notation for (3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The canonical SMILES for (3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone is CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N1C.

What is the InChIKey of (3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The InChIKey is FIBIJXXGAKOMKI-YWLXSWNYSA-N. The full InChI is InChI=1S/C55H91N9O10/c1-20-35(7)46-54(72)58(13)37(9)48(66)56(11)32-45(65)59(14)43(30-34(5)6)53(71)64-28-22-23-41(64)50(68)60(15)44(31-39-24-26-40(74-19)27-25-39)51(69)57(12)38(10)49(67)62(17)47(36(8)21-2)55(73)61(16)42(29-33(3)4)52(70)63(46)18/h24-27,33-38,41-44,46-47H,20-23,28-32H2,1-19H3/t35-,36-,37-,38-,41-,42-,43-,44-,46-,47-/m0/s1.

What are the key properties of (3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

(3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone has a molecular weight of 1038.39 g/mol, XLogP of 3.71, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,22,25-decamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone is sourced from PubChem (CID 11309209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).